9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C22H28ClN3O2 — CID 155921754

IUPAC9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(Cc4cnc[nH]4)CC3)CC21
InChIInChI=1S/C22H28ClN3O2/c1-21(2)18-10-22(5-7-26(8-6-22)12-16-11-24-14-25-16)13-27-20(18)17-9-15(23)3-4-19(17)28-21/h3-4,9,11,14,18,20H,5-8,10,12-13H2,1-2H3,(H,24,25)
InChIKeyUPGUEMWSDMQHJH-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.59
Rot. Bonds2

About 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155921754) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155921754
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(Cc4cnc[nH]4)CC3)CC21
InChIInChI=1S/C22H28ClN3O2/c1-21(2)18-10-22(5-7-26(8-6-22)12-16-11-24-14-25-16)13-27-20(18)17-9-15(23)3-4-19(17)28-21/h3-4,9,11,14,18,20H,5-8,10,12-13H2,1-2H3,(H,24,25)
InChIKeyUPGUEMWSDMQHJH-UHFFFAOYSA-N
XLogP4.59
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-chloro-2H-chromen-3-yl)methyl]-1-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methanamine
CID 71873019
5-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-1H-imidazole
CID 169087975
US10807993, Example 16
CID 155921748
US10807993, Example 17
CID 155921749
US10807993, Example 21
CID 155921750
US10807993, Example 31
CID 155921756
US10807993, Example 1
CID 139525996
US10807993, Example 18
CID 139526073
US10807993, Example 64a
CID 139526273
US10807993, Example 38
CID 149052264
US10807993, Example 24
CID 155921751
US10807993, Example 27
CID 155921752

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155921754) is 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(Cc4cnc[nH]4)CC3)CC21.
What is the InChIKey of 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is UPGUEMWSDMQHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-21(2)18-10-22(5-7-26(8-6-22)12-16-11-24-14-25-16)13-27-20(18)17-9-15(23)3-4-19(17)28-21/h3-4,9,11,14,18,20H,5-8,10,12-13H2,1-2H3,(H,24,25).
What are the key properties of 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 401.94 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1'-(1H-imidazol-5-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155921754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).